benzyl N-benzyl-N-[benzyl(phenylmethoxycarbonyl)amino]oxycarbamate

C30H28N2O5 — CID 57277230

IUPACbenzyl N-benzyl-N-[benzyl(phenylmethoxycarbonyl)amino]oxycarbamate
SMILESO=C(OCc1ccccc1)N(Cc1ccccc1)ON(Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C30H28N2O5/c33-29(35-23-27-17-9-3-10-18-27)31(21-25-13-5-1-6-14-25)37-32(22-26-15-7-2-8-16-26)30(34)36-24-28-19-11-4-12-20-28/h1-20H,21-24H2
InChIKeyRNFHLCSNTUKJQJ-UHFFFAOYSA-N
MW496.56 g/mol
LogP6.51
Rot. Bonds10

About benzyl N-benzyl-N-[benzyl(phenylmethoxycarbonyl)amino]oxycarbamate

benzyl N-benzyl-N-[benzyl(phenylmethoxycarbonyl)amino]oxycarbamate (PubChem CID 57277230) has the molecular formula C30H28N2O5 and a molecular weight of 496.56 g/mol. Its IUPAC name is benzyl N-benzyl-N-[benzyl(phenylmethoxycarbonyl)amino]oxycarbamate.

Molecular Properties

Compound Namebenzyl N-benzyl-N-[benzyl(phenylmethoxycarbonyl)amino]oxycarbamate
PubChem CID57277230
Molecular FormulaC30H28N2O5
Molecular Weight496.56 g/mol
Exact Mass496.20
IUPAC Namebenzyl N-benzyl-N-[benzyl(phenylmethoxycarbonyl)amino]oxycarbamate
SMILESO=C(OCc1ccccc1)N(Cc1ccccc1)ON(Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C30H28N2O5/c33-29(35-23-27-17-9-3-10-18-27)31(21-25-13-5-1-6-14-25)37-32(22-26-15-7-2-8-16-26)30(34)36-24-28-19-11-4-12-20-28/h1-20H,21-24H2
InChIKeyRNFHLCSNTUKJQJ-UHFFFAOYSA-N
XLogP6.51
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.56
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl N-amino-N-benzylcarbamate;hydrochloride
CID 172789622
benzyl N-benzyl-N-ethylcarbamate
CID 70968693
benzyl(phenylmethoxycarbonyl)carbamic acid;N,N-dimethylmethanamine
CID 175696861
benzyl N,N-dimethylcarbamate
CID 12963450
1-benzyl-1-phenylmethoxyurea
CID 22444379
benzyl N,N-bis(2-hydroxyethyl)carbamate
CID 23498447
benzyl N-amino-N-phenylcarbamate
CID 54267520
2-[benzyl(phenylmethoxycarbonyl)amino]ethyl-(2-hydroxyethyl)carbamic acid
CID 18423744
benzyl N-acetyl-N-aminocarbamate
CID 67604274
benzyl N-benzyl-N-[(hydroxymethyldisulfanyl)methyl]carbamate
CID 90352441
benzyl 2-aminoacetate
CID 122130027
benzyl N-benzyl-N-(2,2-difluoro-3-hydroxypropyl)carbamate
CID 132938956

Frequently Asked Questions

What is the IUPAC name of benzyl N-benzyl-N-[benzyl(phenylmethoxycarbonyl)amino]oxycarbamate?
The IUPAC name of benzyl N-benzyl-N-[benzyl(phenylmethoxycarbonyl)amino]oxycarbamate (CID 57277230) is benzyl N-benzyl-N-[benzyl(phenylmethoxycarbonyl)amino]oxycarbamate.
What is the SMILES notation for benzyl N-benzyl-N-[benzyl(phenylmethoxycarbonyl)amino]oxycarbamate?
The canonical SMILES for benzyl N-benzyl-N-[benzyl(phenylmethoxycarbonyl)amino]oxycarbamate is O=C(OCc1ccccc1)N(Cc1ccccc1)ON(Cc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-benzyl-N-[benzyl(phenylmethoxycarbonyl)amino]oxycarbamate?
The InChIKey is RNFHLCSNTUKJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O5/c33-29(35-23-27-17-9-3-10-18-27)31(21-25-13-5-1-6-14-25)37-32(22-26-15-7-2-8-16-26)30(34)36-24-28-19-11-4-12-20-28/h1-20H,21-24H2.
What are the key properties of benzyl N-benzyl-N-[benzyl(phenylmethoxycarbonyl)amino]oxycarbamate?
benzyl N-benzyl-N-[benzyl(phenylmethoxycarbonyl)amino]oxycarbamate has a molecular weight of 496.56 g/mol, XLogP of 6.51, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-benzyl-N-[benzyl(phenylmethoxycarbonyl)amino]oxycarbamate is sourced from PubChem (CID 57277230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).